Details of the Drug

General Information of Drug (ID: DM614F8)

• Drug Name: Isoxazole-based bicyclic compound 16
• Synonyms: PMID26924192-Compound-76
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 384.9
  Logarithm of the Partition Coefficient (xlogp); 4.8
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C21H21ClN2O3
  IUPAC Name: 4-[(4-chlorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2,3-dihydro-1,4-benzoxazine
  Canonical SMILES: CC1=C(C(=NO1)C)C2=CC3=C(C=C2OC)N(CCO3)CC4=CC=C(C=C4)Cl
  InChI: InChI=1S/C21H21ClN2O3/c1-13-21(14(2)27-23-13)17-10-20-18(11-19(17)25-3)24(8-9-26-20)12-15-4-6-16(22)7-5-15/h4-7,10-11H,8-9,12H2,1-3H3
  InChIKey: QYWOLKVTQWOHRO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 91824133
  TTD ID: D0TF2N

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bromodomain and extraterminal domain protein (BET)	TTE4BSY	NOUNIPROTAC	Inhibitor	[1]

References

• [1] BET inhibitors in cancer therapeutics: a patent review.Expert Opin Ther Pat. 2016;26(4):505-22.